کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
177928 | 459007 | 2006 | 8 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Quantum chemical study on the electronic structure and second-order nonlinear optical properties of salen-type Schiff bases Quantum chemical study on the electronic structure and second-order nonlinear optical properties of salen-type Schiff bases](/preview/png/177928.png)
Semi-empirical (ZINDO-SOS), time-dependent density functional theory and ab initio quadratic response function (DDRPA) calculations on a series of donor–acceptor substituted salen-type Schiff bases are used to aid in the design of dyes with useful optical nonlinearities (molecular quadratic hyperpolarizabilities βvec). 4-Phenylazo-2-phenyliminomethylphenols 1 are calculated to be less suitable as nonlinear optical materials than the isomeric 5-phenylazo-2-phenyliminomethylphenols 2. The largest hyperpolarizabilities are predicted for compounds with an acceptor-containing phenylazo and a donor-substituted phenyliminomethyl moiety. The calculations also clearly indicate the intramolecular charge transfer nature of the first ππ∗-transition in the investigated Schiff bases.
Journal: Dyes and Pigments - Volume 70, Issue 2, 2006, Pages 91–98